Laser Control of Molecular Electronics-Femto to Attosecond Science

现代激光技术的进步允许产生相位控制的强（少周期）光脉冲，人们可以用它来探索非线性非摄动状态下的光-物质相互作用。这项新技术的应用将发展为一门新科学——分子光子学和物质电子的激光控制，这需要使用先进的高级并行数值算法进行先进的建模和模拟。这项研究的一个重要的“副产品”，主要是理论和最近的实验是分子高次谐波产生的发展，MHOHG作为电流阿秒（1 asec=10**-18s）脉冲的主要来源，从线性到偶数圆（如我们最近提出的）极化。阿秒脉冲是成像、可视化和控制电子在其自然时间尺度上的首选工具，阿秒（氢原子中的电子轨道周期为152秒）。核运动如质子运动，是化学、生物和材料中最快的原子，它有自己的几飞秒（fs）的时间尺度，这为在原子和分子水平上控制物质增加了另一个时间尺度。*该提案将重点发展非线性非摄动状态下激光-分子相互作用的理论、数值方法和简单实用模型。为了探索新的超快强激光技术在分子光子学新领域的应用，将开发高维偏微分方程的高效并行数值算法，如时变薛定谔方程、TDSE方程、时变狄拉克方程、相对论效应的TDDE方程，以及传播效应的Maxwell方程。在加拿大计算机公司的超级计算设备上进行高水平的模拟，如美国的40000核心机器，将有助于发明和完善超快激光控制物质的简单模型，供实验学家使用。*本提案的研究将有助于催化超快强激光科学在纳米技术和生命科学等广泛领域的新应用，基于新的科学方向-电子量子性质的最终可视化和控制。在发展有用的分析模型的支持下，将对超快强分子光子学的三个基本PDE: TDSE和TDDE进行高性能的超级计算机数值模拟，并与麦克斯韦方程耦合。模拟和模型将用于探索以下新型激光诱导物理过程的新应用：1)激光诱导电子衍射；ii) LIET—激光诱导电子转移；iii) PEHG——光电全息术；iv)相干电子波包- CEWP和电流；v)圆极化阿秒激光磁脉冲；vi)超强激光和相对论。微宏观非线性光学通过麦克斯韦方程组进一步发展，允许探索新的非线性宏观现象，如激光孤子、细丝、阿秒磁脉冲和激光-物质相互作用非线性非摄动状态下的相对论现象。

Advances in modern laser technology allow for the generation of phase-controlled intense (few cycle) light pulses with which one can explore light-matter interactions in the nonlinear nonperturbative regime. The applications of this new technology for the development of a new science, Molecular Photonics, and the laser control of electronics in matter, requires advanced modelling and simulations using advanced high level parallel numerical algorithms. An important "spin-off" of this research, mainly theoretical and only recently experimental is the development of molecular high order harmonic generation, MHOHG as the main source of current attosecond (1 asec=10**-18s) pulses, from linear to even circular (as proposed recently by us) polarization. Attosecond pulses are the preferred tools for imaging, visualizing and controlling electrons on their natural timescale, the attosecond (the electron orbit period in the H atom is 152 asecs). Nuclear motion such as proton motion, the fastest atom in chemistry, biology, and materials has its own time scale of few femtoseconds (fs) which adds another timescale to the control of matter at the atomic and molecular level.*The proposal will focus on developing theories, numerical methods and simple practical models of laser-molecule interactions in the nonlinear nonperturbative regime. Highly efficient parallel numerical algorithms will be developed for High dimension partial differential equations, PDE's such as Time Dependent Schroedinger Equations, TDSE's, Time-Dependent Dirac Equation, TDDE's for relativistic effects, coupled to Maxwell equations for propagation effects in order to explore applications of new ultrafast intense laser technologies to the new field of Molecular Photonics. High level simulations on Compute Canada's supercomputing facilities such as the 40 000 core machine at U de S will serve to invent and refine simple models of ultrafast laser control of matter for use by experimentalists.*The research in this proposal will serve to catalyze novel applications of ultrafast intense laser science in a wide range of fields such as nanotechnology and life sciences, based on the new scientific direction - the ultimate visualization and control of the quantum nature of the electron. High performance supercomputer numerical simulations supported by the development of useful analytical models will be performed for the three fundamental PDE's of ultrafast intense Molecular Photonics: TDSE's, TDDE's, coupled to Maxwell's equations. The simulations and models will be used to explore new applications of the following novel laser induced physical processes: i) LIED - Laser Induced Electron Diffraction; ii) LIET - Laser Induced Electron Transfer; iii) PEHG - Photo Electron Holography; iv) Coherent Electron Wave Packets - CEWP's, and Currents; v) Circular Polarization Attosecond Laser-Magnetic Pulses; vi) Super Intense Lasers and Relativity. Micro-macro nonlinear optics is developed further through Maxwell's equations allowing for exploration of new nonlinear macroscopic phenomena such as laser solitons, filamentation, attosecond magnetic pulses and relativistic phenomena in the nonlinear nonperturbative regime of laser-matter interaction.